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Quantum mechanical study of sulfuric acid hydration: atmospheric implications (2012)

Temelso, Berhane ; Morrell, Thomas E. ; Shields, Robert M. ; Allodi, Marco A. ; Wood, Elena K. ; Kirschner, Karl N. ; Castonguay, Thomas C. ; Archer, Kaye A. ; Shields, George C.

Efficient and accurate characterization of the Bergman cyclization for several enediynes including an expanded substructure of esperamicin A1 (2008)

Sherer, Edward C. ; Kirschner, Karl N. ; Pickard, Frank C. ; Rein, Chantelle ; Feldgus, Steven ; Shields, George C.

Use of the Supermolecule Approach To Model the Syn and Anti Conformations of Solvated Cyclic 3‘,5‘-Adenosine Monophosphate (1996)

Kirschner, Karl N. ; Sherer, Edward C. ; Shields, George C.

Ortho effect in the Bergman cyclization: electronic and steric effects in hydrogen abstraction by 1-substituted naphthalene 5,8-diradicals (2006)

Pickard, Frank C. ; Shepherd, Rebecca L. ; Gillis, Amber E. ; Dunn, Meghan E. ; Feldgus, Steven ; Kirschner, Karl N. ; Shields, George C. ; Manoharan, Mariappan ; Alabugin, Igor V.

The search for low energy conformational families of small peptides: Searching for active conformations of small peptides in the absence of a known receptor (2007)

Lexa, Katrina W. ; Alser, Katherine A. ; Salisburg, Amanda M. ; Ellens, Damien J. ; Hernandez, Lorena ; Bono, Sam J. ; Michael, Heather C. ; Derby, Jennifer R. ; Skiba, Jaime G. ; Feldgus, Steven ; Kirschner, Karl N. ; Shields, George C.

CCSD(T), W1, and other model chemistry predictions for gas-phase deprotonation reactions (2006)

Pickard, Frank C. ; Griffith, Daniel R. ; Ferrara, Skylar J. ; Liptak, Matthew D. ; Kirschner, Karl N. ; Shields, George C.

Antiestrogenic and anticancer activities of peptides derived from the active site of alpha-fetoprotein (2009)

Joseph, Leroy C. ; Bennett, James A. ; Kirschner, Karl N. ; Shields, George C. ; Hughes, John ; Lostritto, Nicole ; Jacobson, Herbert I. ; Andersen, Thomas T.

Pople's Gaussian-3 model chemistry applied to an investigation of (H 2 O) 8 water clusters (2004)

Day, Mary Beth ; Kirschner, Karl N. ; Shields, George C.

Quantum-Mechanical investigation of large water clusters (1994)

Kirschner, Karl N. ; Shields, George C.

Alpha-fetoprotein peptides and uses thereof (2009)

Andersen, Thomas T. ; Bennett, James A. ; Jacobson, Herbert ; Shields, George C. ; Kirschner, Karl N.

The invention relates to compounds that include peptide and peptidomimetics that inhibit estrogen receptor dependent cell proliferation. The compounds of the invention are useful for treating cell proliferative disorders or physiological conditions characterized by undesirable or unwanted estrogen induced cell proliferation, including breast cancer.

Quantum mechanical investigation of cyclic 3′,5′-adenosine monophosphate, the second hormonal messenger (1996)

Kirschner, Karl N. ; Shields, George C.

Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum-mechanical method (1993)

Jurema, Marcus W. ; Kirschner, Karl N. ; Shields, George C.

Exploration of the potential energy surfaces, prediction of atmospheric concentrations, and prediction of vibrational spectra for the HO2...(H2O)n (n = 1-2) hydrogen bonded complexes (2006)

Alongi, Kristin S. ; Dibble, Theodore S. ; Shields, George C. ; Kirschner, Karl N.

Prediction of accurate anharmonic experimental vibrational frequencies for water clusters, (H2O)n, n=2-5 (2005)

Dunn, Meghan E. ; Evans, Timothy M. ; Kirschner, Karl N. ; Shields, George C.

Global search for minimum energy (H2O)n clusters, n = 3-5 (2005)

Day, Mary Beth ; Kirschner, Karl N. ; Shields, George C.

Computational design and experimental discovery of an antiestrogenic peptide derived from alpha-fetoprotein (2007)

Kirschner, Karl N. ; Lexa, Katrina W. ; Salisburg, Amanda M. ; Alser, Katherine A. ; Joseph, Leroy ; Andersen, Thomas T. ; Bennett, James A. ; Jacobson, Herbert I. ; Shields, George C.

Do hydroxyl radical-water clusters, OH(H2O)n, n = 1-5, exist in the atmosphere? (2006)

Allodi, Marco A. ; Dunn, Meghan E. ; Livada, Jovan ; Kirschner, Karl N. ; Shields, George C.

Linear peptide analogs of AFPep are potential anticancer agents (2006)

Joseph, Leroy C. ; Bennett, James ; Jacobson, Herbert ; Kirschner, Karl ; Shields, George ; Pitts, Lorenzo ; Andersen, Thomas

In search of CS2(H2O)(n=1-4) clusters (2007)

Kirschner, Karl N. ; Hartt, Gregory M. ; Evans, Timothy M. ; Shields, George C.

Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field (2008)

Salisburg, Amanda M. ; Deline, Ashley L. ; Lexa, Katrina W. ; Shields, George C. ; Kirschner, Karl N.

Hydration of OCS with one to four water molecules in atmospheric and laboratory conditions (2008)

Hartt, Gregory M. ; Shields, George C. ; Kirschner, Karl N.

The Limitations of Certain Density Functionals in Modeling Neutral Water Clusters (2008)

Shields, George C. ; Kirschner, Karl N.

Thermodynamics of the hydroxyl radical addition to isoprene (2008)

Allodi, Marco A. ; Kirschner, Karl N. ; Shields, George C.

Structure and thermodynamics of H3O+(H2O)8 clusters: A combined molecular dynamics and quantum mechanics approach (2013)

Temelso, Berhane ; Köddermann, Thorsten ; Kirschner, Karl N. ; Klein, Katurah ; Shields, George C.

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